1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine

C20H47N5 — CID 87771515

IUPAC1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine
SMILESCCCCNCCCCNC(CCCNCCCCNCC)NCC
InChIInChI=1S/C20H47N5/c1-4-7-14-22-17-10-11-19-25-20(24-6-3)13-12-18-23-16-9-8-15-21-5-2/h20-25H,4-19H2,1-3H3
InChIKeyXHIDKWYGURNKSB-UHFFFAOYSA-N
MW357.63 g/mol
LogP2.44
Rot. Bonds21

About 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine

1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine (PubChem CID 87771515) has the molecular formula C20H47N5 and a molecular weight of 357.63 g/mol. Its IUPAC name is 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine.

Molecular Properties

Compound Name1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine
PubChem CID87771515
Molecular FormulaC20H47N5
Molecular Weight357.63 g/mol
Exact Mass357.38
IUPAC Name1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine
SMILESCCCCNCCCCNC(CCCNCCCCNCC)NCC
InChIInChI=1S/C20H47N5/c1-4-7-14-22-17-10-11-19-25-20(24-6-3)13-12-18-23-16-9-8-15-21-5-2/h20-25H,4-19H2,1-3H3
InChIKeyXHIDKWYGURNKSB-UHFFFAOYSA-N
XLogP2.44
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine
CID 87772787
1-N,1-N'-bis[3-(ethylamino)propyl]heptane-1,1-diamine;tetrahydrochloride
CID 173339622
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
N'-[3-[3-(butylamino)propylamino]propyl]-N-ethylpropane-1,3-diamine
CID 58965168
1-N,4-N-diethylnonane-1,4-diamine
CID 126574797
1-N,1-N'-diethyldecane-1,1-diamine
CID 141499810
N'-[2-[2-(butylamino)ethylamino]ethyl]-N-[2-(ethylamino)ethyl]propane-1,3-diamine
CID 25107796
4-N-heptyl-1-N,7-N-dihexylheptane-1,4,7-triamine
CID 14837601
N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
N-ethyl-N'-hexylethane-1,2-diamine
CID 7171940
N-ethyl-N'-hexadecylpropane-1,3-diamine
CID 46736046
N-ethyl-N'-propylbutane-1,4-diamine
CID 54079202

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine?
The IUPAC name of 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine (CID 87771515) is 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine.
What is the SMILES notation for 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine?
The canonical SMILES for 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine is CCCCNCCCCNC(CCCNCCCCNCC)NCC.
What is the InChIKey of 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine?
The InChIKey is XHIDKWYGURNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H47N5/c1-4-7-14-22-17-10-11-19-25-20(24-6-3)13-12-18-23-16-9-8-15-21-5-2/h20-25H,4-19H2,1-3H3.
What are the key properties of 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine?
1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine has a molecular weight of 357.63 g/mol, XLogP of 2.44, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine is sourced from PubChem (CID 87771515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).